ergo
basis_func_extent_1el.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef BASIS_FUNC_EXTENT_1EL_HEADER
39 #define BASIS_FUNC_EXTENT_1EL_HEADER
40 
41 
42 #include "realtype.h"
43 #include "basisinfo.h"
44 
45 
46 int
48  ergo_real* basisFuncExtentList,
49  ergo_real maxCharge,
50  ergo_real threshold);
51 
52 #endif
BasisFuncStruct::noOfSimplePrimitives
int noOfSimplePrimitives
Definition: basisinfo.h:93
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
basis_func_extent_1el.h
Code for determining extent of basis functions, for 1-electron integral evaluation.
DistributionSpecStruct
Definition: basisinfo.h:50
compute_extent_for_all_basis_funcs_1el
int compute_extent_for_all_basis_funcs_1el(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxCharge, ergo_real threshold)
Definition: basis_func_extent_1el.cc:49
ExponentList
Definition: exponent_list.h:56
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
exponent_list.h
ExponentList class for keeping track of a set of unique exponents in Gaussian functions,...
ergo_real
double ergo_real
Definition: realtype.h:69
BasisInfoStruct
Definition: basisinfo.h:112
ExponentList::noOfExponents
int noOfExponents
Definition: exponent_list.h:58
unique_exponent_struct::maxAbsCoeff
ergo_real maxAbsCoeff
Definition: exponent_list.h:51
template_blas_fabs
Treal template_blas_fabs(Treal x)
unique_exponent_struct::exponent
ergo_real exponent
Definition: exponent_list.h:50
pi
#define pi
Definition: pi.h:57
compute_extent_for_all_basis_funcs_1el
int compute_extent_for_all_basis_funcs_1el(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxCharge, ergo_real threshold)
Definition: basis_func_extent_1el.cc:49
ExponentList::get_list_of_available_exponents
int get_list_of_available_exponents(const BasisInfoStruct &basisInfo)
Definition: exponent_list.cc:43
BasisInfoStruct::simplePrimitiveList
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
BasisFuncStruct::simplePrimitiveIndex
int simplePrimitiveIndex
Definition: basisinfo.h:94
template_blas_log
Treal template_blas_log(Treal x)
BasisFuncStruct
Definition: basisinfo.h:85
basisinfo.h
Code for setting up basis functions starting from shells.
BasisInfoStruct::basisFuncList
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
ExponentList::list
unique_exponent_struct list[MAX_NO_OF_UNIQUE_EXPONENTS]
Definition: exponent_list.h:59
DistributionSpecStruct::coeff
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
DistributionSpecStruct::exponent
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
output.h
Functionality for writing output messages to a text file.